Course: Simulation

Unit 1: Introduction to Simulation

Daniel Alejandro Olaya-Muñoz

daniel.olayamu@unaula.edu.co
3136826130

Universidad Autónoma Latinoamericana

Sede Medellín
2020
Introduction to Simulation
Introduction to Simulation
Introduction to Simulation

CFD
FEM, FDM, BEM

Monte Carlo
Molecular Dynamics
Brownian Dynamics

Quantum Mechanics
 Introduction to Simulation
Continuum Approach Discrete Approach
 Introduction to Simulation

Continuum Approach Molecular Dynamics Quantum Mechanics

~1023 atoms (Solid or Fluid) ~107-108 atoms (Molecules) ~30-50 atoms

Size: µm and bigger!!!
Time: > 1 ms
Balance Equations
u, x, T, P, σ, C, µ
Conservation of Energy, Mass
and Momentum
Size: nm - µm
Time: 1 ns – 100 µs
Physical Properties
g(r), D, kth, E, Rg
Many-Body Physics: Newton’s
Postulates
Time: ~100 fs
Electronic Structure
Orbital Energy
Schrodinger Equation
 When and Where?
Continuum Simulation

• Momentum Balance
• Fluid Properties
• Flow Measurement

Molecular Simulation

• Molecular Interactions
• Chain Conformation
• Mechanical Properties (G’ and G’’)
• Configuration calculation
 What do we need to know?

Mathematics Transport Phenomena

• Vector Algebra: Operations, • Fundamentals of Heat Transfer

Transformations. • Fundamentals of Mass Transfer
• Differential Calculus: Derivatives, • Fundamentals of Fluid Mechanics
Gradient, Divergence, Curl
• Integral Calculus: Line, Surface
and Volume Integrals; Fundamental
Theorem of Calculus Balance Equations are expressed in the
• Theory of Vector Fields same Mathematical Terms.
 Review of Calculus
Limit Differentiability
Function with a smooth graph
Smoothness leads to Derivative
f is differentiable at x0 if:

Derivative

If f is differentiable at x0,
f is continuous at x0 if: then f is continuous at x0
Numerical Methods: Continuous functions
 Review of Calculus
Integration
Riemann Integral.
 Review of Calculus
Gradient of a Field Divergence of a Vector
 Review of Calculus
Curl of a Vectors
 Review of Calculus
Line Integrals F is a vector field, associating each point in space
with a vector.
C is a curve through space
r’(t) represents the velocity of vector of a particle with position
given by r(t)

The dot product represents the component of the

field F pointing in the same step along the curve at
the point r(t)
If the value of the integral is independent of the path
F, the field is conservative.

Work done on a particle by exerting this force field only depends

on the end points but not on the path we choose.
 Review of Calculus
Surface Integrals

The idea behind the surface integral is to add

up points in a surface in space, which is
potentially curved.

If the field F describes the flow of a fluid

(mass per unit area per unit time), then the
Surface Integral represents the total mass per
unit time passing through the surface – Flux –

Curved Surface!
 Review of Calculus
Volume Integrals

If the field F describes the density of a

substance (which might vary from point to
point), then the volume integral would give
the total mass.

A general region in the

Three-Dimensional Space